| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN([C@@H]1CCS(=O)(=O)C1)C(=O)CS[C@H]2NN=C(O2)C3=c4ccccc4=[NH+]C3 |
| Molar mass | 423.11607 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.26947 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.442227 |
| InChI | InChI=1/C18H23N4O4S2/c1-2-22(12-7-8-28(24,25)11-12)16(23)10-27-18-21-20-17(26-18)14-9-19-15-6-4-3-5-13(14)15/h3-6,12,18-19,21H,2,7-11H2,1H3/t12-,18+/m1/s1 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -2006.512189 |
| Input SMILES | CCN([C@@H]1CCS(=O)(=O)C1)C(=O)CS[C@H]1NN=C(O1)C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C18H23N4O4S2/c1-2-22(12-7-8-28(24,25)11-12)16(23)10-27-18-21-20-17(26-18)14-9-19-15-6-4-3-5-13(14)15/h3-6,12,18-19,21H,2,7-11H2,1H3/t12-,18+/m1/s1 |
| Total Energy | -2006.487502 |
| Entropy | 2.842462D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2006.486557 |
| Standard InChI Key | InChIKey=CXKFWNRTCNBPHI-XIKOKIGWSA-N |
| Final Isomeric SMILES | CCN([C@@H]1CC[S]([O])(=O)C1)C(=O)CS[C@H]2NN=C(O2)C3=C4C=CC=C[C]4NC3 |
| SMILES | CC[N]([C](=O)CS[C@H]1NN=C(O1)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C@@H]1CC[S@@](=O)([O])C1 |
| Gibbs energy | -2006.571305 |
| Thermal correction to Energy | 0.466914 |
| Thermal correction to Enthalpy | 0.467859 |
| Thermal correction to Gibbs energy | 0.383111 |
