| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)NCCCOC(C)C)N1C(=O)[C@@]2([C@@H]3C(=c4ccccc4=[NH+]3)CCN2C1=O)C |
| Molar mass | 455.26583 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.19792 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.626896 |
| InChI | InChI=1/C25H35N4O4/c1-15(2)20(22(30)26-12-8-14-33-16(3)4)29-23(31)25(5)21-18(11-13-28(25)24(29)32)17-9-6-7-10-19(17)27-21/h6-7,9-10,15-16,20-21,27H,8,11-14H2,1-5H3,(H,26,30)/t20-,21-,25-/m0/s1/f/h26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1483.576051 |
| Input SMILES | CC(OCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)[C@H]1[NH+]=c3c(=C1CC2)cccc3)C(C)C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C25H35N4O4/c1-15(2)20(22(30)26-12-8-14-33-16(3)4)29-23(31)25(5)21-18(11-13-28(25)24(29)32)17-9-6-7-10-19(17)27-21/h6-7,9-10,15-16,20-21,27H,8,11-14H2,1-5H3,(H,26,30)/t20-,21-,25-/m0/s1 |
| Total Energy | -1483.544723 |
| Entropy | 3.330371D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1483.543779 |
| Standard InChI Key | InChIKey=GNYUQBGLCLSYKD-WATLYSKOSA-N |
| Final Isomeric SMILES | CC(C)OCCCNC(=O)[C@H](C(C)C)N1C(=O)N2CCC3=C4C=CC=C[C]4N[C@@H]3[C@@]2(C)C1=O |
| SMILES | CC(OCCC[NH][C](=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)[C@H]1[NH][C]3[C](=C1CC2)[CH]=[CH][CH]=[CH]3)C(C)C)C |
| Gibbs energy | -1483.643074 |
| Thermal correction to Energy | 0.658225 |
| Thermal correction to Enthalpy | 0.659169 |
| Thermal correction to Gibbs energy | 0.559874 |
