| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CCCC(C)(C)O)NC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3ccc(nc3)N4CCOCC4 |
| Molar mass | 502.33933 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94569 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.764933 |
| InChI | InChI=1/C27H44N5O4/c1-20(5-4-8-26(2,3)35)30-24(33)22-18-32(19-27(22)9-11-28-12-10-27)25(34)21-6-7-23(29-17-21)31-13-15-36-16-14-31/h6-7,17,20,22,35H,4-5,8-16,18-19,28H2,1-3H3,(H,30,33)/t20-,22+/m0/s1/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1618.835812 |
| Input SMILES | C[C@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(nc1)N1CCOCC1)CCCC(O)(C)C |
| Number of orbitals | 628 |
| Number of virtual orbitals | 492 |
| Standard InChI | InChI=1S/C27H44N5O4/c1-20(5-4-8-26(2,3)35)30-24(33)22-18-32(19-27(22)9-11-28-12-10-27)25(34)21-6-7-23(29-17-21)31-13-15-36-16-14-31/h6-7,17,20,22,35H,4-5,8-16,18-19,28H2,1-3H3,(H,30,33)/t20-,22+/m0/s1 |
| Total Energy | -1618.802411 |
| Entropy | 3.402616D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1618.801466 |
| Standard InChI Key | InChIKey=LDRISLICDNPSAO-RBBKRZOGSA-N |
| Final Isomeric SMILES | C[C@@H](CCCC(C)(C)O)NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)c3ccc(nc3)N4CCOCC4 |
| SMILES | C[C@H](NC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(nc1)N1CCOCC1)CCCC(O)(C)C |
| Gibbs energy | -1618.902915 |
| Thermal correction to Energy | 0.798335 |
| Thermal correction to Enthalpy | 0.799279 |
| Thermal correction to Gibbs energy | 0.697831 |
