| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(nnc1SCc2[nH]c(=O)c3c(c(oc3n2)C)C(=O)[O-])c4ccoc4C |
| Molar mass | 414.08722 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01643 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.359379 |
| InChI | InChI=1/C18H16N5O5S/c1-4-23-14(10-5-6-27-8(10)2)21-22-18(23)29-7-11-19-15(24)13-12(17(25)26)9(3)28-16(13)20-11/h5-6H,4,7H2,1-3H3,(H,19,20,24)/f/h19H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1734.669102 |
| Input SMILES | CCn1c(SCc2nc3oc(c(c3c(=O)[nH]2)C(=O)[O-])C)nnc1c1ccoc1C |
| Number of orbitals | 471 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C18H16N5O5S/c1-4-23-14(10-5-6-27-8(10)2)21-22-18(23)29-7-11-19-15(24)13-12(17(25)26)9(3)28-16(13)20-11/h5-6H,4,7H2,1-3H3,(H,19,20,24) |
| Total Energy | -1734.643793 |
| Entropy | 2.895791D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1734.642849 |
| Standard InChI Key | InChIKey=QGRJIQBWVDVRIF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1[C]([N][N][C]1c2ccoc2C)SCC3=N[C]4OC(=C([C]4C(=O)N3)C([O])=O)C |
| SMILES | CCN1[C]([N][N][C]1[C]1[CH]=COC=1C)SCC1=[N][C]2[C]([C](=C(O2)C)[C]([O])=O)C(=O)N1 |
| Gibbs energy | -1734.729187 |
| Thermal correction to Energy | 0.384689 |
| Thermal correction to Enthalpy | 0.385633 |
| Thermal correction to Gibbs energy | 0.299294 |
