| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)C4CCN(CC4)C(=O)C |
| Molar mass | 455.30222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60555 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.684467 |
| InChI | InChI=1/C26H39N4O3/c1-18-5-4-6-22(19(18)2)15-28-24(32)23-16-30(17-26(23)9-11-27-12-10-26)25(33)21-7-13-29(14-8-21)20(3)31/h4-6,21,23H,7-17,27H2,1-3H3,(H,28,32)/t23-/m1/s1/f/h28H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1448.84253 |
| Input SMILES | O=C(N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1cccc(c1C)C)C1CCN(CC1)C(=O)C |
| Number of orbitals | 573 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C26H39N4O3/c1-18-5-4-6-22(19(18)2)15-28-24(32)23-16-30(17-26(23)9-11-27-12-10-26)25(33)21-7-13-29(14-8-21)20(3)31/h4-6,21,23H,7-17,27H2,1-3H3,(H,28,32)/t23-/m1/s1 |
| Total Energy | -1448.811835 |
| Entropy | 3.319671D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1448.810891 |
| Standard InChI Key | InChIKey=AIFWFNIKPFCOJO-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C](CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)C4CCN(CC4)C(C)=O)[C]1C |
| SMILES | O=C(N1C[C@@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C]1[CH][CH][CH][C]([C]1C)C)=O)C1CCN(CC1)C(=O)C |
| Gibbs energy | -1448.909867 |
| Thermal correction to Energy | 0.715162 |
| Thermal correction to Enthalpy | 0.716106 |
| Thermal correction to Gibbs energy | 0.61713 |
