| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC(CC1)C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C(=O)N[C@@H](C(C)C)C(=O)OC |
| Molar mass | 442.27058 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.43493 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.633521 |
| InChI | InChI=1/C25H36N3O4/c1-15(2)22(25(31)32-4)28-24(30)21(27-23(29)17-11-9-16(3)10-12-17)13-18-14-26-20-8-6-5-7-19(18)20/h5-8,15-17,21-22,26H,9-14H2,1-4H3,(H,27,29)(H,28,30)/t16-,17-,21-,22+/m1/s1/f/h27-28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1429.712183 |
| Input SMILES | COC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C1CCC(CC1)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C25H36N3O4/c1-15(2)22(25(31)32-4)28-24(30)21(27-23(29)17-11-9-16(3)10-12-17)13-18-14-26-20-8-6-5-7-19(18)20/h5-8,15-17,21-22,26H,9-14H2,1-4H3,(H,27,29)(H,28,30)/t16-,17-,21-,22+/m1/s1 |
| Total Energy | -1429.681158 |
| Entropy | 3.339494D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1429.680214 |
| Standard InChI Key | InChIKey=PDIHLYYTIKFAAJ-ZYOFANERSA-N |
| Final Isomeric SMILES | COC(=O)[C@@H](NC(=O)[C@@H](CC1=C2C=CC=C[C]2NC1)NC(=O)[C@@H]3CC[C@@H](C)CC3)C(C)C |
| SMILES | COC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)[C@@H]1CC[C@H](CC1)C |
| Gibbs energy | -1429.779781 |
| Thermal correction to Energy | 0.664545 |
| Thermal correction to Enthalpy | 0.665489 |
| Thermal correction to Gibbs energy | 0.565922 |
