| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OC[C@@H](Cn2c3c(=O)[nH]c(=O)n(c3nc2N/N=C/c4cccc(c4)[N+](=O)[O-])C)O |
| Molar mass | 493.17098 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.48119 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.495419 |
| InChI | InChI=1/C23H29N7O6/c1-14-6-3-4-9-18(14)36-13-17(31)12-29-19-20(28(2)23(33)26-21(19)32)25-22(29)27-24-11-15-7-5-8-16(10-15)30(34)35/h3-11,17,19-20,22,25,27,31,34-35H,12-13H2,1-2H3,(H,26,32,33)/b24-11+/t17-,19+,20+,22+/m1/s1/f/h26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1714.089425 |
| Input SMILES | O[C@H](Cn1c(N/N=C/c2cccc(c2)[N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C)COc1ccccc1C |
| Number of orbitals | 586 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C23H29N7O6/c1-14-6-3-4-9-18(14)36-13-17(31)12-29-19-20(28(2)23(33)26-21(19)32)25-22(29)27-24-11-15-7-5-8-16(10-15)30(34)35/h3-11,17,19-20,22,25,27,31,34-35H,12-13H2,1-2H3,(H,26,32,33)/b24-11+/t17-,19+,20+,22+/m1/s1 |
| Total Energy | -1714.058652 |
| Entropy | 3.368003D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1714.057707 |
| Standard InChI Key | InChIKey=NQPHMKFJBJRJJR-WLVALYIKSA-N |
| Final Isomeric SMILES | CN1[C@@H]2N[C@@H](N\N=C\c3cccc(c3)N(O)O)N(C[C@@H](O)COc4ccccc4C)[C@@H]2C(=O)NC1=O |
| SMILES | O[C@H](CN1[C@H](N/N=C/c2cccc(c2)N(O)O)N[C@@H]2[C@H]1C(=O)NC(=O)N2C)COc1ccccc1C |
| Gibbs energy | -1714.158124 |
| Thermal correction to Energy | 0.526193 |
| Thermal correction to Enthalpy | 0.527137 |
| Thermal correction to Gibbs energy | 0.426721 |
