| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CC[NH2+]CC(=O)Nc2ccc(cc2C(=O)Nc3cc(cc(c3)OC)OC)[N+](=O)[O-] |
| Molar mass | 493.20871 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.04635 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.571195 |
| InChI | InChI=1/C26H31N4O6/c1-17-4-6-18(7-5-17)10-11-27-16-25(31)29-24-9-8-20(30(33)34)14-23(24)26(32)28-19-12-21(35-2)15-22(13-19)36-3/h4-9,12-15,33-34H,10-11,16,27H2,1-3H3,(H,28,32)(H,29,31)/f/h28-29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1667.567514 |
| Input SMILES | COc1cc(cc(c1)OC)NC(=O)c1cc(ccc1NC(=O)C[NH2+]CCc1ccc(cc1)C)[N+](=O)[O-] |
| Number of orbitals | 598 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C26H31N4O6/c1-17-4-6-18(7-5-17)10-11-27-16-25(31)29-24-9-8-20(30(33)34)14-23(24)26(32)28-19-12-21(35-2)15-22(13-19)36-3/h4-9,12-15,33-34H,10-11,16,27H2,1-3H3,(H,28,32)(H,29,31) |
| Total Energy | -1667.534736 |
| Entropy | 3.597317D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.533792 |
| Standard InChI Key | InChIKey=UCUJQDDRWWKDBJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | COc1cc(NC(=O)c2cc(ccc2NC(=O)C[NH2]CCc3ccc(C)cc3)N(O)O)cc(OC)c1 |
| SMILES | COc1cc(cc(c1)OC)NC(=O)c1cc(ccc1NC(=O)C[NH2]CCc1ccc(cc1)C)N(O)O |
| Gibbs energy | -1667.641046 |
| Thermal correction to Energy | 0.603974 |
| Thermal correction to Enthalpy | 0.604918 |
| Thermal correction to Gibbs energy | 0.497663 |
