| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)N2[C@H](NN=C2SCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)c5ccccc5 |
| Molar mass | 499.19162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.17367 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.543678 |
| InChI | InChI=1/C27H30N6O2S/c1-2-35-22-14-12-21(13-15-22)33-26(19-8-4-3-5-9-19)31-32-27(33)36-18-25(34)30-29-17-20-16-28-24-11-7-6-10-23(20)24/h3-15,17,20,23-24,26,28,31H,2,16,18H2,1H3,(H,30,34)/b29-17+/t20-,23+,24+,26+/m1/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1911.258585 |
| Input SMILES | CCOc1ccc(cc1)N1C(=NN[C@@H]1c1ccccc1)SCC(=O)N/N=C/C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H30N6O2S/c1-2-35-22-14-12-21(13-15-22)33-26(19-8-4-3-5-9-19)31-32-27(33)36-18-25(34)30-29-17-20-16-28-24-11-7-6-10-23(20)24/h3-15,17,20,23-24,26,28,31H,2,16,18H2,1H3,(H,30,34)/b29-17+/t20-,23+,24+,26+/m1/s1 |
| Total Energy | -1911.227813 |
| Entropy | 3.405434D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1911.226869 |
| Standard InChI Key | InChIKey=ICDYFUIXRSJJLM-JKIHSPRASA-N |
| Final Isomeric SMILES | CCOc1ccc(cc1)N2[C@H](NN=C2SCC(=O)N\N=C\[C@H]3CN[C@H]4C=CC=C[C@@H]34)c5ccccc5 |
| SMILES | CCOc1ccc(cc1)N1C(=NN[C@@H]1c1ccccc1)SCC(=O)N/N=C/[C@H]1CN[C@@H]2[C@H]1C=CC=C2 |
| Gibbs energy | -1911.328402 |
| Thermal correction to Energy | 0.57445 |
| Thermal correction to Enthalpy | 0.575394 |
| Thermal correction to Gibbs energy | 0.473861 |
