retrievium

c1c(cnc(c1C(=O)N[C@@H]2CCS(=O)(=O)C2)NN)Br

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	c1c(cnc(c1C(=O)N[C@@H]2CCS(=O)(=O)C2)NN)Br
mol_mass	347.98917
pressure	1
basis_set	6-31G(d)
homo_lumo	10.57861
basis_count	330
energy_zpve	0.26345
final_inchi	InChI=1/C10H13BrN4O3S/c11-6-3-8(9(15-12)13-4-6)10(16)14-7-1-2-19(17,18)5-7/h3-4,7H,1-2,5,12H2,(H,13,15)(H,14,16)/t7-/m1/s1/f/h14-15H
num_occ_orb	88
energy_at_0k	-3795.677879
input_smiles	NNc1ncc(cc1C(=O)N[C@@H]1CCS(=O)(=O)C1)Br
num_orbitals	330
num_virt_orb	242
final_std_inchi	InChI=1S/C10H13BrN4O3S/c11-6-3-8(9(15-12)13-4-6)10(16)14-7-1-2-19(17,18)5-7/h3-4,7H,1-2,5,12H2,(H,13,15)(H,14,16)/t7-/m1/s1
energy_thermochem	-3795.66054
entropy_thermochem	2.259198D-04
num_imaginary_freq	0
enthalpy_thermochem	-3795.659596
final_std_inchi_key	InChIKey=RUIIJRCGJKYCGF-SSDOTTSWSA-N
final_isomeric_smiles	NN[C]1[N][CH][C](Br)[CH][C]1C(=O)N[C@@H]2CC[S](=O)(=O)C2
final_canonical_smiles	NN[C]1[N][CH][C]([CH][C]1C(=O)N[C@@H]1CCS(=O)(=O)C1)Br
gibbs_energy_thermochem	-3795.726954
thermal_correction_to_energy	0.280789
thermal_correction_to_enthalpy	0.281733
thermal_correction_to_gibbs_energy	0.214375