| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@@H](C[NH+](Cc2ccco2)Cc3[nH]c(=O)c4c5c(sc4n3)CCCC5)O |
| Molar mass | 450.18514 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.4782 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.539194 |
| InChI | InChI=1/C25H28N3O3S/c29-18(13-17-7-2-1-3-8-17)14-28(15-19-9-6-12-31-19)16-22-26-24(30)23-20-10-4-5-11-21(20)32-25(23)27-22/h1-3,6-9,12,18,28-29H,4-5,10-11,13-16H2,(H,26,27,30)/t18-/m0/s1/f/h26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1747.732042 |
| Input SMILES | O[C@H](C[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1ccco1)Cc1ccccc1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H28N3O3S/c29-18(13-17-7-2-1-3-8-17)14-28(15-19-9-6-12-31-19)16-22-26-24(30)23-20-10-4-5-11-21(20)32-25(23)27-22/h1-3,6-9,12,18,28-29H,4-5,10-11,13-16H2,(H,26,27,30)/t18-/m0/s1 |
| Total Energy | -1747.705484 |
| Entropy | 2.997585D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1747.70454 |
| Standard InChI Key | InChIKey=YQSXJGWXULVHFR-SFHVURJKSA-N |
| Final Isomeric SMILES | O[C@@H](C[C]1[CH][CH][CH][CH][CH]1)C[NH](Cc2occc2)CC3=N[C]4SC5=C(CCCC5)[C]4C(=O)N3 |
| SMILES | O[C@@H](C[C]1[CH][CH][CH][CH][CH]1)C[NH](CC1=N[C]2[C]([C]3=C(S2)CCCC3)C(=O)N1)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1747.793913 |
| Thermal correction to Energy | 0.565753 |
| Thermal correction to Enthalpy | 0.566697 |
| Thermal correction to Gibbs energy | 0.477323 |
