| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNC(=O)N(CC[NH+]1CCN(CC1)C(=O)Nc2ccc(cc2)[N+](=O)[O-])CC3=CC[C@@H]4C[C@H]3C4(C)C |
| Molar mass | 499.30328 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2978 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.700284 |
| InChI | InChI=1/C26H43N6O4/c1-4-27-24(33)31(18-19-5-6-20-17-23(19)26(20,2)3)16-13-29-11-14-30(15-12-29)25(34)28-21-7-9-22(10-8-21)32(35)36/h5,7-10,20,23-24,27,29,33,35-36H,4,6,11-18H2,1-3H3,(H,28,34)/t20-,23-,24-/m1/s1/f/h28H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1632.425934 |
| Input SMILES | CCNC(=O)N(CC1=CC[C@@H]2C[C@H]1C2(C)C)CC[NH+]1CCN(CC1)C(=O)Nc1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 618 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C26H43N6O4/c1-4-27-24(33)31(18-19-5-6-20-17-23(19)26(20,2)3)16-13-29-11-14-30(15-12-29)25(34)28-21-7-9-22(10-8-21)32(35)36/h5,7-10,20,23-24,27,29,33,35-36H,4,6,11-18H2,1-3H3,(H,28,34)/t20-,23-,24-/m1/s1 |
| Total Energy | -1632.39319 |
| Entropy | 3.493879D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1632.392246 |
| Standard InChI Key | InChIKey=FKUICXVMSLKWFD-AGILITTLSA-N |
| Final Isomeric SMILES | CCN[C@@H](O)N(CC[NH]1CCN(CC1)C(=O)Nc2ccc(cc2)N(O)O)CC3=CC[C@@H]4C[C@H]3C4(C)C |
| SMILES | CCN[C@H](N(CC1=CC[C@@H]2C[C@H]1C2(C)C)CC[NH]1CCN(CC1)C(=O)Nc1ccc(cc1)N(O)O)O |
| Gibbs energy | -1632.496416 |
| Thermal correction to Energy | 0.733028 |
| Thermal correction to Enthalpy | 0.733972 |
| Thermal correction to Gibbs energy | 0.629802 |
