| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C2=C([C@H](NC1=O)c3ccc(cc3C)C)C(=O)N(C2)[C@H](Cc4ccccc4)C(=O)NCCOC |
| Molar mass | 490.25801 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.77944 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.632954 |
| InChI | InChI=1/C28H34N4O4/c1-5-31-23-17-32(22(26(33)29-13-14-36-4)16-20-9-7-6-8-10-20)27(34)24(23)25(30-28(31)35)21-12-11-18(2)15-19(21)3/h6-12,15,22,25H,5,13-14,16-17H2,1-4H3,(H,29,33)(H,30,35)/t22-,25-/m1/s1/f/h29-30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1596.794394 |
| Input SMILES | COCCNC(=O)[C@H](N1CC2=C(C1=O)[C@H](NC(=O)N2CC)c1ccc(cc1C)C)Cc1ccccc1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C28H34N4O4/c1-5-31-23-17-32(22(26(33)29-13-14-36-4)16-20-9-7-6-8-10-20)27(34)24(23)25(30-28(31)35)21-12-11-18(2)15-19(21)3/h6-12,15,22,25H,5,13-14,16-17H2,1-4H3,(H,29,33)(H,30,35)/t22-,25-/m1/s1 |
| Total Energy | -1596.760916 |
| Entropy | 3.542881D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1596.759972 |
| Standard InChI Key | InChIKey=CVJZSBJNGBCDDR-RCZVLFRGSA-N |
| Final Isomeric SMILES | CCN1C(=O)N[C@H]([C]2[CH][CH][C](C)[CH][C]2C)C3=C1CN([C@H](C[C]4[CH][CH][CH][CH][CH]4)C(=O)NCCOC)C3=O |
| SMILES | COCC[NH][C](=O)[C@H](N1CC2=C(C1=O)[C@H](NC(=O)N2CC)[C]1[CH][CH][C]([CH][C]1C)C)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1596.865603 |
| Thermal correction to Energy | 0.666431 |
| Thermal correction to Enthalpy | 0.667376 |
| Thermal correction to Gibbs energy | 0.561745 |
