| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CCc1ccccc1)NC(=O)[C@H](C(C)C)N2C(=O)[C@@]3([C@H]4C(=c5ccccc5=[NH+]4)CCN3C2=O)C |
| Molar mass | 487.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.91082 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.647739 |
| InChI | InChI=1/C29H36N4O3/c1-18(2)24(26(34)30-19(3)14-15-20-10-6-5-7-11-20)33-27(35)29(4)25-22(16-17-32(29)28(33)36)21-12-8-9-13-23(21)31-25/h5-13,18-19,23-25,31H,14-17H2,1-4H3,(H,30,34)/t19-,23-,24+,25-,29+/m1/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1560.177058 |
| Input SMILES | C[C@@H](NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)[C@@H]1[NH+]=c3c(=C1CC2)cccc3)C(C)C)CCc1ccccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C29H36N4O3/c1-18(2)24(26(34)30-19(3)14-15-20-10-6-5-7-11-20)33-27(35)29(4)25-22(16-17-32(29)28(33)36)21-12-8-9-13-23(21)31-25/h5-13,18-19,23-25,31H,14-17H2,1-4H3,(H,30,34)/t19-,23-,24+,25-,29+/m1/s1 |
| Total Energy | -1560.145528 |
| Entropy | 3.342311D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1560.144584 |
| Standard InChI Key | InChIKey=IUKQAYINFIQWPS-QLIKVZNYSA-N |
| Final Isomeric SMILES | CC(C)[C@H](N1C(=O)N2CCC3=C4C=CC=C[C@H]4N[C@H]3[C@@]2(C)C1=O)C(=O)N[C@H](C)CCc5ccccc5 |
| SMILES | C[C@@H](NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)[C@@H]1N[C@H]3C(=C1CC2)C=CC=C3)C(C)C)CCc1ccccc1 |
| Gibbs energy | -1560.244235 |
| Thermal correction to Energy | 0.67927 |
| Thermal correction to Enthalpy | 0.680214 |
| Thermal correction to Gibbs energy | 0.580563 |
