| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CN2[C@H](NN=C2c3ccco3)S[C@H](c4ccccc4)C(=O)C5=c6ccccc6=[NH+]C5 |
| Molar mass | 493.16982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.41586 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.523802 |
| InChI | InChI=1/C29H26N4O2S/c34-26(23-18-30-24-15-8-7-14-22(23)24)27(21-12-5-2-6-13-21)36-29-32-31-28(25-16-9-17-35-25)33(29)19-20-10-3-1-4-11-20/h1-17,24,27,29-30,32H,18-19H2/t24-,27+,29-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1876.964321 |
| Input SMILES | O=C(C1=c2ccccc2=[NH+]C1)[C@@H](c1ccccc1)S[C@H]1NN=C(N1Cc1ccccc1)c1ccco1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H26N4O2S/c34-26(23-18-30-24-15-8-7-14-22(23)24)27(21-12-5-2-6-13-21)36-29-32-31-28(25-16-9-17-35-25)33(29)19-20-10-3-1-4-11-20/h1-17,24,27,29-30,32H,18-19H2/t24-,27+,29-/m0/s1 |
| Total Energy | -1876.93611 |
| Entropy | 3.158779D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1876.935165 |
| Standard InChI Key | InChIKey=ZHNSPNYWFBZJLF-HWUUJZMBSA-N |
| Final Isomeric SMILES | O=C([C@H](S[C@H]1NN=C(N1Cc2ccccc2)c3occc3)c4ccccc4)C5=C6C=CC=C[C@@H]6NC5 |
| SMILES | O=C([C@@H](c1ccccc1)S[C@H]1NN=C(N1Cc1ccccc1)c1ccco1)C1=C2C=CC=C[C@@H]2NC1 |
| Gibbs energy | -1877.029344 |
| Thermal correction to Energy | 0.552014 |
| Thermal correction to Enthalpy | 0.552958 |
| Thermal correction to Gibbs energy | 0.458779 |
