| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1[C@@H](Nc2cc(ccc2C1=O)C(=O)[O-])SCc3[nH]c(=O)c4ccc(cc4n3)C(=O)[O-] |
| Molar mass | 452.07906 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73127 |
| Number of basis functions | 516 |
| Zero Point Vibrational Energy | 0.379404 |
| InChI | InChI=1/C21H16N4O6S/c1-2-25-18(27)13-6-4-11(20(30)31)8-15(13)23-21(25)32-9-16-22-14-7-10(19(28)29)3-5-12(14)17(26)24-16/h3-8,21,23H,2,9H2,1H3,(H,22,24,26)/t21-/m1/s1/f/h24H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1868.774946 |
| Input SMILES | CCN1[C@H](SCc2[nH]c(=O)c3c(n2)cc(cc3)C(=O)[O-])Nc2c(C1=O)ccc(c2)C(=O)[O-] |
| Number of orbitals | 516 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C21H16N4O6S/c1-2-25-18(27)13-6-4-11(20(30)31)8-15(13)23-21(25)32-9-16-22-14-7-10(19(28)29)3-5-12(14)17(26)24-16/h3-8,21,23H,2,9H2,1H3,(H,22,24,26)/t21-/m1/s1 |
| Total Energy | -1868.749022 |
| Entropy | 2.937112D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1868.748078 |
| Standard InChI Key | InChIKey=HHMRSORVVUFLHO-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCN1[C@@H](N[C]2[CH][C]([CH][CH][C]2C1=O)[C](=O)=O)SCC3=N[C]4[CH][C]([CH][CH][C]4C(=O)N3)[C](=O)=O |
| SMILES | CCN1[C@H](SCC2=N[C]3[C]([CH][CH][C]([CH]3)[C](=O)=O)C(=O)N2)N[C]2[C]([CH][CH][C]([CH]2)[C](=O)=O)C1=O |
| Gibbs energy | -1868.835648 |
| Thermal correction to Energy | 0.405328 |
| Thermal correction to Enthalpy | 0.406272 |
| Thermal correction to Gibbs energy | 0.318702 |
