| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@@H](c3ccc(cc3)OC)[NH+]4CCCC4 |
| Molar mass | 458.32569 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.80665 |
| Number of basis functions | 579 |
| Zero Point Vibrational Energy | 0.725142 |
| InChI | InChI=1/C26H42N4O3/c1-19(2)25(32)30-17-22(26(18-30)10-12-27-13-11-26)24(31)28-16-23(29-14-4-5-15-29)20-6-8-21(33-3)9-7-20/h6-9,19,22-23,29H,4-5,10-18,27H2,1-3H3,(H,28,31)/t22-,23+/m1/s1/f/h28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1450.258758 |
| Input SMILES | COc1ccc(cc1)[C@@H]([NH+]1CCCC1)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)C(C)C |
| Number of orbitals | 579 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C26H42N4O3/c1-19(2)25(32)30-17-22(26(18-30)10-12-27-13-11-26)24(31)28-16-23(29-14-4-5-15-29)20-6-8-21(33-3)9-7-20/h6-9,19,22-23,29H,4-5,10-18,27H2,1-3H3,(H,28,31)/t22-,23+/m1/s1 |
| Total Energy | -1450.227267 |
| Entropy | 3.369110D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1450.226323 |
| Standard InChI Key | InChIKey=AJMKDFOGXGPVFB-PKTZIBPZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)C(C)C)[NH]4CCCC4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]([NH]1CCCC1)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)C(C)C |
| Gibbs energy | -1450.326773 |
| Thermal correction to Energy | 0.756632 |
| Thermal correction to Enthalpy | 0.757577 |
| Thermal correction to Gibbs energy | 0.657126 |
