| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)OCC(=O)c1c(n(c(=O)n(c1=O)C)C)N)NS(=O)(=O)c2cccc3c2nsn3 |
| Molar mass | 482.06784 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16908 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.399931 |
| InChI | InChI=1/C17H18N6O7S2/c1-8(21-32(28,29)11-6-4-5-9-13(11)20-31-19-9)16(26)30-7-10(24)12-14(18)22(2)17(27)23(3)15(12)25/h4-6,8,21H,7,18H2,1-3H3/t8-/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2299.568179 |
| Input SMILES | C[C@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(c1=O)C)NS(=O)(=O)c1cccc2c1nsn2 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 399 |
| Standard InChI | InChI=1S/C17H18N6O7S2/c1-8(21-32(28,29)11-6-4-5-9-13(11)20-31-19-9)16(26)30-7-10(24)12-14(18)22(2)17(27)23(3)15(12)25/h4-6,8,21H,7,18H2,1-3H3/t8-/m1/s1 |
| Total Energy | -2299.539951 |
| Entropy | 3.110012D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2299.539007 |
| Standard InChI Key | InChIKey=QIIWXGJEDDYIGU-MRVPVSSYSA-N |
| Final Isomeric SMILES | C[C@@H](N[S](=O)(=O)C1=CC=C[C]2[N]S[N][C]12)C(=O)OCC(=O)[C]3[C](N)N(C)C(=O)N(C)C3=O |
| SMILES | C[C@H](C(=O)OCC(=O)[C]1[C](=O)N(C)C(=O)N([C]1[NH2])C)NS(=O)(=O)C1=[CH][CH]=[CH][C]2[C]1[N][S][N]2 |
| Gibbs energy | -2299.631732 |
| Thermal correction to Energy | 0.428159 |
| Thermal correction to Enthalpy | 0.429103 |
| Thermal correction to Gibbs energy | 0.336378 |
