| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1/C=C/C(=O)N(CCCn3cc[nH+]c3)c4nc5ccc(cc5s4)Br)OCO2 |
| Molar mass | 511.04395 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.42704 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.433184 |
| InChI | InChI=1/C23H20BrN4O3S/c24-17-4-5-18-21(13-17)32-23(26-18)28(10-1-9-27-11-8-25-14-27)22(29)7-3-16-2-6-19-20(12-16)31-15-30-19/h2-8,11-14,25H,1,9-10,15H2/b7-3+ |
| Number of occupied orbitals | 130 |
| Energy at 0K | -4291.757173 |
| Input SMILES | Brc1ccc2c(c1)sc(n2)N(C(=O)/C=C/c1ccc2c(c1)OCO2)CCCn1c[nH+]cc1 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C23H20BrN4O3S/c24-17-4-5-18-21(13-17)32-23(26-18)28(10-1-9-27-11-8-25-14-27)22(29)7-3-16-2-6-19-20(12-16)31-15-30-19/h2-8,11-14,25H,1,9-10,15H2/b7-3+ |
| Total Energy | -4291.730977 |
| Entropy | 3.068992D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4291.730033 |
| Standard InChI Key | InChIKey=FZSRRDWYWWEYMS-XVNBXDOJSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]2[N][C](S[C]2[CH]1)N(CCCN3[CH]NC=C3)C(=O)\C=C\[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | O=C(N([C]1[N][C]2[C]([CH][C]([CH][CH]2)Br)S1)CCC[N]1[CH][NH]C=C1)/C=C/[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -4291.821535 |
| Thermal correction to Energy | 0.45938 |
| Thermal correction to Enthalpy | 0.460324 |
| Thermal correction to Gibbs energy | 0.368822 |
