| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)CN3C(=O)c4ccc(cc4C3=O)[N+](=O)[O-] |
| Molar mass | 492.13935 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70949 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.459713 |
| InChI | InChI=1/C23H24N6O7/c1-2-26(18-19(24)27(23(34)25-20(18)31)11-13-6-4-3-5-7-13)17(30)12-28-21(32)15-9-8-14(29(35)36)10-16(15)22(28)33/h3-10,18-19,35-36H,2,11-12,24H2,1H3,(H,25,31,34)/t18-,19+/m0/s1/f/h25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1732.885573 |
| Input SMILES | CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)CN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-] |
| Number of orbitals | 580 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C23H24N6O7/c1-2-26(18-19(24)27(23(34)25-20(18)31)11-13-6-4-3-5-7-13)17(30)12-28-21(32)15-9-8-14(29(35)36)10-16(15)22(28)33/h3-10,18-19,35-36H,2,11-12,24H2,1H3,(H,25,31,34)/t18-,19+/m0/s1 |
| Total Energy | -1732.856374 |
| Entropy | 3.207915D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1732.855429 |
| Standard InChI Key | InChIKey=QGLWDPXUCDGMCA-RBUKOAKNSA-N |
| Final Isomeric SMILES | CCN([C@H]1[C@H](N)N(Cc2ccccc2)C(=O)NC1=O)C(=O)CN3C(=O)c4ccc(cc4C3=O)N(O)O |
| SMILES | CCN([C@@H]1C(=O)NC(=O)N([C@H]1N)Cc1ccccc1)C(=O)CN1C(=O)c2c(C1=O)cc(cc2)N(O)O |
| Gibbs energy | -1732.951073 |
| Thermal correction to Energy | 0.488913 |
| Thermal correction to Enthalpy | 0.489857 |
| Thermal correction to Gibbs energy | 0.394213 |
