| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1c2c(cc(cc2NC(=O)[C@H]3CCCO3)C(=O)NCCC4=c5ccccc5=[NH+]C4)N[C@@H]1C6CCC6 |
| Molar mass | 488.26617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.69286 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.638716 |
| InChI | InChI=1/C28H35N5O3/c1-33-25-22(31-26(33)17-6-4-7-17)14-19(15-23(25)32-28(35)24-10-5-13-36-24)27(34)29-12-11-18-16-30-21-9-3-2-8-20(18)21/h2-3,8-9,14-15,17,21,24,26,30-31H,4-7,10-13,16H2,1H3,(H,29,34)(H,32,35)/t21-,24-,26+/m1/s1/f/h29,32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1576.099634 |
| Input SMILES | O=C(c1cc2N[C@@H](N(c2c(c1)NC(=O)[C@H]1CCCO1)C)C1CCC1)NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H35N5O3/c1-33-25-22(31-26(33)17-6-4-7-17)14-19(15-23(25)32-28(35)24-10-5-13-36-24)27(34)29-12-11-18-16-30-21-9-3-2-8-20(18)21/h2-3,8-9,14-15,17,21,24,26,30-31H,4-7,10-13,16H2,1H3,(H,29,34)(H,32,35)/t21-,24-,26+/m1/s1 |
| Total Energy | -1576.068609 |
| Entropy | 3.348214D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1576.067665 |
| Standard InChI Key | InChIKey=GVPHYSXZNDRGNL-QQSVUBKYSA-N |
| Final Isomeric SMILES | CN1[C@H](Nc2cc(cc(NC(=O)[C@H]3CCCO3)c12)C(=O)NCCC4=C5C=CC=C[C@H]5NC4)C6CCC6 |
| SMILES | O=C(c1cc2N[C@@H](N(c2c(c1)NC(=O)[C@H]1CCCO1)C)C1CCC1)NCCC1=C2C=CC=C[C@H]2NC1 |
| Gibbs energy | -1576.167492 |
| Thermal correction to Energy | 0.669741 |
| Thermal correction to Enthalpy | 0.670685 |
| Thermal correction to Gibbs energy | 0.570859 |
