| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@H](C[NH+](C1)CC(=O)N(CC(C)C)c2c(n(c(=O)[nH]c2=O)Cc3ccccc3)N)C |
| Molar mass | 442.28182 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.19659 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.638496 |
| InChI | InChI=1/C24H36N5O3/c1-16(2)11-28(20(30)15-27-12-17(3)10-18(4)13-27)21-22(25)29(24(32)26-23(21)31)14-19-8-6-5-7-9-19/h5-9,16-18,27H,10-15,25H2,1-4H3,(H,26,31,32)/t17-,18-/m1/s1/f/h26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1425.888672 |
| Input SMILES | CC(CN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)C[NH+]1C[C@H](C)C[C@H](C1)C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H36N5O3/c1-16(2)11-28(20(30)15-27-12-17(3)10-18(4)13-27)21-22(25)29(24(32)26-23(21)31)14-19-8-6-5-7-9-19/h5-9,16-18,27H,10-15,25H2,1-4H3,(H,26,31,32)/t17-,18-/m1/s1 |
| Total Energy | -1425.858989 |
| Entropy | 3.127251D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1425.858045 |
| Standard InChI Key | InChIKey=XMADVBSHRWOEHR-QZTJIDSGSA-N |
| Final Isomeric SMILES | CC(C)CN([C]1[C](N)N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)NC1=O)C(=O)C[NH]3C[C@H](C)C[C@@H](C)C3 |
| SMILES | CC(CN([C]1[C]([NH2])N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C(=O)C[NH]1C[C@H](C)C[C@H](C1)C)C |
| Gibbs energy | -1425.951284 |
| Thermal correction to Energy | 0.668178 |
| Thermal correction to Enthalpy | 0.669122 |
| Thermal correction to Gibbs energy | 0.575883 |
