| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1Br)sc(n2)N(CCC[NH+]3CCOCC3)C(=O)C4=COCCO4 |
| Molar mass | 468.05926 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85372 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.448748 |
| InChI | InChI=1/C19H23BrN3O4S/c20-14-2-3-15-17(12-14)28-19(21-15)23(18(24)16-13-26-10-11-27-16)5-1-4-22-6-8-25-9-7-22/h2-3,12-13,22H,1,4-11H2 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -4162.383743 |
| Input SMILES | Brc1ccc2c(c1)sc(n2)N(C(=O)C1=COCCO1)CCC[NH+]1CCOCC1 |
| Number of orbitals | 485 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C19H23BrN3O4S/c20-14-2-3-15-17(12-14)28-19(21-15)23(18(24)16-13-26-10-11-27-16)5-1-4-22-6-8-25-9-7-22/h2-3,12-13,22H,1,4-11H2 |
| Total Energy | -4162.359724 |
| Entropy | 2.812712D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4162.35878 |
| Standard InChI Key | InChIKey=DBLITIOCXJOZRC-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N(CCC[NH]3CCOCC3)C(=O)C4=COCCO4 |
| SMILES | O=C(N([C]1=N[C]2[C]([CH][C]([CH][CH]2)Br)S1)CCC[NH]1CCOCC1)C1=COCCO1 |
| Gibbs energy | -4162.442641 |
| Thermal correction to Energy | 0.472767 |
| Thermal correction to Enthalpy | 0.473711 |
| Thermal correction to Gibbs energy | 0.38985 |
