| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)NC(=C(C#N)C(=O)COC(=O)[C@@H]3C[C@@H](CN3S(=O)(=O)c4ccccc4[N+](=O)[O-])O)N2 |
| Molar mass | 513.09543 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83684 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.440311 |
| InChI | InChI=1/C22H19N5O8S/c23-10-14(21-24-15-5-1-2-6-16(15)25-21)19(29)12-35-22(30)18-9-13(28)11-26(18)36(33,34)20-8-4-3-7-17(20)27(31)32/h1-8,13,18,24-25,28H,9,11-12H2/t13-,18-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2112.182701 |
| Input SMILES | N#CC(=C1Nc2c(N1)cccc2)C(=O)COC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])O |
| Number of orbitals | 582 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C22H19N5O8S/c23-10-14(21-24-15-5-1-2-6-16(15)25-21)19(29)12-35-22(30)18-9-13(28)11-26(18)36(33,34)20-8-4-3-7-17(20)27(31)32/h1-8,13,18,24-25,28H,9,11-12H2/t13-,18-/m0/s1 |
| Total Energy | -2112.15274 |
| Entropy | 3.311856D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2112.151796 |
| Standard InChI Key | InChIKey=VOALXTNGMFLMQL-UGSOOPFHSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][CH][C]1[S](=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)OCC(=O)[C](C#N)[C]3N[C]4[CH][CH][CH][CH][C]4N3 |
| SMILES | N#C[C]([C]1[NH][C]2[C]([CH][CH][CH][CH]2)N1)[C](=O)COC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)[C]1[CH][CH][CH][CH][C]1[N]([O])[O])O |
| Gibbs energy | -2112.250539 |
| Thermal correction to Energy | 0.470272 |
| Thermal correction to Enthalpy | 0.471216 |
| Thermal correction to Gibbs energy | 0.372473 |
