| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Cn2c(nn(c2=S)CN3CCN(CC3)c4cccc[nH+]4)c5ccc(o5)Br |
| Molar mass | 511.09157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.30594 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.487959 |
| InChI | InChI=1/C23H25BrN6OS/c24-20-10-9-19(31-20)22-26-30(23(32)29(22)16-18-6-2-1-3-7-18)17-27-12-14-28(15-13-27)21-8-4-5-11-25-21/h1-11,25,32H,12-17H2 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -4253.180976 |
| Input SMILES | Brc1ccc(o1)c1nn(c(=S)n1Cc1ccccc1)CN1CCN(CC1)c1cccc[nH+]1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H25BrN6OS/c24-20-10-9-19(31-20)22-26-30(23(32)29(22)16-18-6-2-1-3-7-18)17-27-12-14-28(15-13-27)21-8-4-5-11-25-21/h1-11,25,32H,12-17H2 |
| Total Energy | -4253.154952 |
| Entropy | 3.018481D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4253.154008 |
| Standard InChI Key | InChIKey=FFTFYXOXXWSUST-UHFFFAOYSA-N |
| Final Isomeric SMILES | S[C]1N(CN2CCN(CC2)[C]3NC=CC=C3)N=C(N1C[C]4[CH][CH][CH][CH][CH]4)c5oc(Br)cc5 |
| SMILES | BrC1=[CH][CH]=C(O1)C1=N[N]([C]([N]1C[C]1[CH][CH][CH][CH][CH]1)S)CN1CC[N@@]([C]2[CH]=[CH][CH]=CN2)CC1 |
| Gibbs energy | -4253.244004 |
| Thermal correction to Energy | 0.513982 |
| Thermal correction to Enthalpy | 0.514927 |
| Thermal correction to Gibbs energy | 0.424931 |
