| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)N2C[C@@H](CC2=O)C(=O)Nc3c4c(nn3c5ccc(cc5)[N+](=O)[O-])CS(=O)(=O)C4 |
| Molar mass | 509.13691 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.19574 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.491183 |
| InChI | InChI=1/C24H27N5O6S/c1-14-3-4-19(9-15(14)2)27-11-16(10-22(27)30)24(31)25-23-20-12-36(34,35)13-21(20)26-28(23)17-5-7-18(8-6-17)29(32)33/h3-9,16,21,26,32-33H,10-13H2,1-2H3,(H,25,31)/t16-,21-/m1/s1/f/h25H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2040.494246 |
| Input SMILES | O=C([C@@H]1CC(=O)N(C1)c1ccc(c(c1)C)C)Nc1c2CS(=O)(=O)Cc2nn1c1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 590 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C24H27N5O6S/c1-14-3-4-19(9-15(14)2)27-11-16(10-22(27)30)24(31)25-23-20-12-36(34,35)13-21(20)26-28(23)17-5-7-18(8-6-17)29(32)33/h3-9,16,21,26,32-33H,10-13H2,1-2H3,(H,25,31)/t16-,21-/m1/s1 |
| Total Energy | -2040.46527 |
| Entropy | 3.170250D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2040.464325 |
| Standard InChI Key | InChIKey=UWPQZKZLHPPJSI-IIBYNOLFSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1C)N2C[C@@H](CC2=O)C(=O)NC3=C4C[S](=O)(=O)C[C@H]4NN3c5ccc(cc5)N(O)O |
| SMILES | O=C([C@@H]1CC(=O)N(C1)c1ccc(c(c1)C)C)NC1=C2CS(=O)(=O)C[C@H]2NN1c1ccc(cc1)N(O)O |
| Gibbs energy | -2040.558846 |
| Thermal correction to Energy | 0.520159 |
| Thermal correction to Enthalpy | 0.521104 |
| Thermal correction to Gibbs energy | 0.426583 |
