| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2=[NH+][C@H]([NH+]=c2cc1[N+](=O)[O-])SCC(=O)NC[C@@H]3CCCO3 |
| Molar mass | 338.10488 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.22073 |
| Number of basis functions | 385 |
| Zero Point Vibrational Energy | 0.35435 |
| InChI | InChI=1/C14H18N4O4S/c19-13(15-7-10-2-1-5-22-10)8-23-14-16-11-4-3-9(18(20)21)6-12(11)17-14/h3-4,6,10,14,16-17H,1-2,5,7-8H2,(H,15,19)/t10-,14+/m0/s1/f/h15H |
| Number of occupied orbitals | 88 |
| Energy at 0K | -1454.260298 |
| Input SMILES | O=C(CS[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)[N+](=O)[O-])NC[C@@H]1CCCO1 |
| Number of orbitals | 385 |
| Number of virtual orbitals | 297 |
| Standard InChI | InChI=1S/C14H18N4O4S/c19-13(15-7-10-2-1-5-22-10)8-23-14-16-11-4-3-9(18(20)21)6-12(11)17-14/h3-4,6,10,14,16-17H,1-2,5,7-8H2,(H,15,19)/t10-,14+/m0/s1 |
| Total Energy | -1454.240095 |
| Entropy | 2.538118D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1454.239151 |
| Standard InChI Key | InChIKey=XXEZPCICBGUIEY-IINYFYTJSA-N |
| Final Isomeric SMILES | [O]N([O])C1=C[C]2N[C@@H](N[C]2C=C1)SCC(=O)NC[C@@H]3CCCO3 |
| SMILES | [O][N]([O])C1=C[C]2[NH][C@@H]([NH][C]2[CH]=C1)SC[C]([NH]C[C@@H]1CCCO1)=O |
| Gibbs energy | -1454.314825 |
| Thermal correction to Energy | 0.374553 |
| Thermal correction to Enthalpy | 0.375497 |
| Thermal correction to Gibbs energy | 0.299823 |
