| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N2[C@H](NN[C@@H]2SCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)c5cccc(c5)[N+](=O)[O-] |
| Molar mass | 502.16613 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.54212 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.50893 |
| InChI | InChI=1/C25H29N7O3S/c33-23(28-27-15-18-14-26-22-12-5-4-11-21(18)22)16-36-25-30-29-24(31(25)19-8-2-1-3-9-19)17-7-6-10-20(13-17)32(34)35/h1-13,15,18,21-22,24-26,29-30,34-35H,14,16H2,(H,28,33)/b27-15+/t18-,21+,22-,24+,25+/m1/s1/f/h28H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1962.9956 |
| Input SMILES | O=C(CS[C@H]1NN[C@@H](N1c1ccccc1)c1cccc(c1)[N+](=O)[O-])N/N=C/C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C25H29N7O3S/c33-23(28-27-15-18-14-26-22-12-5-4-11-21(18)22)16-36-25-30-29-24(31(25)19-8-2-1-3-9-19)17-7-6-10-20(13-17)32(34)35/h1-13,15,18,21-22,24-26,29-30,34-35H,14,16H2,(H,28,33)/b27-15+/t18-,21+,22-,24+,25+/m1/s1 |
| Total Energy | -1962.966483 |
| Entropy | 3.226866D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1962.965539 |
| Standard InChI Key | InChIKey=APGKCTXKMBFTBV-IIGDAGMRSA-N |
| Final Isomeric SMILES | ON(O)c1cccc(c1)[C@H]2NN[C@H](SCC(=O)N\N=C\[C@H]3CN[C@@H]4C=CC=C[C@@H]34)N2c5ccccc5 |
| SMILES | O=C(CS[C@H]1NN[C@@H](N1c1ccccc1)c1cccc(c1)N(O)O)N/N=C/[C@H]1CN[C@H]2[C@H]1C=CC=C2 |
| Gibbs energy | -1963.061748 |
| Thermal correction to Energy | 0.538047 |
| Thermal correction to Enthalpy | 0.538991 |
| Thermal correction to Gibbs energy | 0.442782 |
