| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]C([NH+]=c2c1)CCNC(=O)[C@@H]3C[C@@H](N(N3)[C@@H]4CCS(=O)(=O)C4)C5CC5 |
| Molar mass | 419.19911 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.95517 |
| Number of basis functions | 497 |
| Zero Point Vibrational Energy | 0.5323 |
| InChI | InChI=1/C20H29N5O3S/c26-20(21-9-7-19-22-15-3-1-2-4-16(15)23-19)17-11-18(13-5-6-13)25(24-17)14-8-10-29(27,28)12-14/h1-4,13-14,17-19,22-24H,5-12H2,(H,21,26)/t14-,17+,18-/m1/s1/f/h21H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1667.392922 |
| Input SMILES | O=C([C@H]1NN([C@H](C1)C1CC1)[C@@H]1CCS(=O)(=O)C1)NCCC1[NH+]=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 497 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C20H29N5O3S/c26-20(21-9-7-19-22-15-3-1-2-4-16(15)23-19)17-11-18(13-5-6-13)25(24-17)14-8-10-29(27,28)12-14/h1-4,13-14,17-19,22-24H,5-12H2,(H,21,26)/t14-,17+,18-/m1/s1 |
| Total Energy | -1667.368892 |
| Entropy | 2.655073D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.367948 |
| Standard InChI Key | InChIKey=CVGWNFUCIYJZAV-FHLIZLRMSA-N |
| Final Isomeric SMILES | [O][S]1([O])CC[C@H](C1)N2N[C@@H](C[C@@H]2C3CC3)C(=O)NCCC4N[C]5C=CC=C[C]5N4 |
| SMILES | O=C([C@H]1N[N@@]([C@H](C1)C1CC1)[C@@H]1CC[S]([O])([O])C1)NCC[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1 |
| Gibbs energy | -1667.447109 |
| Thermal correction to Energy | 0.55633 |
| Thermal correction to Enthalpy | 0.557274 |
| Thermal correction to Gibbs energy | 0.478113 |
