| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N[C@@H]2NN=C(S2)SCC(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C(=O)[O-] |
| Molar mass | 469.12423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.69042 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.464205 |
| InChI | InChI=1/C22H23N5O3S2/c1-13-6-8-15(9-7-13)24-21-26-27-22(32-21)31-12-19(28)25-18(20(29)30)10-14-11-23-17-5-3-2-4-16(14)17/h2-9,18,21,23-24,26H,10-12H2,1H3,(H,25,28)/t18-,21+/m0/s1/f/h25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2137.807429 |
| Input SMILES | O=C(N[C@H](C(=O)[O-])CC1=c2ccccc2=[NH+]C1)CSC1=NN[C@H](S1)Nc1ccc(cc1)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C22H23N5O3S2/c1-13-6-8-15(9-7-13)24-21-26-27-22(32-21)31-12-19(28)25-18(20(29)30)10-14-11-23-17-5-3-2-4-16(14)17/h2-9,18,21,23-24,26H,10-12H2,1H3,(H,25,28)/t18-,21+/m0/s1 |
| Total Energy | -2137.778986 |
| Entropy | 3.232735D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2137.778042 |
| Standard InChI Key | InChIKey=ZMPATGTVRUEXFD-GHTZIAJQSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N[C@@H]2NN=C(SCC(=O)N[C@@H](C[C]3CN[C]4C=CC=C[C]34)[C]([O])[O])S2 |
| SMILES | [O][C]([O])[C@H](C[C]1[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[NH][C](=O)CSC1=NN[C@H](S1)N[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2137.874426 |
| Thermal correction to Energy | 0.492647 |
| Thermal correction to Enthalpy | 0.493591 |
| Thermal correction to Gibbs energy | 0.397207 |
