| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCNC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)c3ccccc3OC(=O)C |
| Molar mass | 446.28931 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.93781 |
| Number of basis functions | 556 |
| Zero Point Vibrational Energy | 0.666362 |
| InChI | InChI=1/C24H38N4O4/c1-4-27(5-2)15-14-26-22(30)20-16-28(17-24(20)10-12-25-13-11-24)23(31)19-8-6-7-9-21(19)32-18(3)29/h6-9,20,27H,4-5,10-17,25H2,1-3H3,(H,26,30)/t20-/m0/s1/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1447.142221 |
| Input SMILES | CC[NH+](CCNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccccc1OC(=O)C)CC |
| Number of orbitals | 556 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C24H38N4O4/c1-4-27(5-2)15-14-26-22(30)20-16-28(17-24(20)10-12-25-13-11-24)23(31)19-8-6-7-9-21(19)32-18(3)29/h6-9,20,27H,4-5,10-17,25H2,1-3H3,(H,26,30)/t20-/m0/s1 |
| Total Energy | -1447.11145 |
| Entropy | 3.241288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1447.110506 |
| Standard InChI Key | InChIKey=XSQIDGCOHLJHFY-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCNC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][CH][CH][CH][C]3OC(C)=O |
| SMILES | CC[NH](CCNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][CH][C]1OC(=O)C)CC |
| Gibbs energy | -1447.207145 |
| Thermal correction to Energy | 0.697132 |
| Thermal correction to Enthalpy | 0.698077 |
| Thermal correction to Gibbs energy | 0.601438 |
