GENERAL INFO

Title: 000187154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -718.399954292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1499 0.2373 0.0052 0.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6303 -52.6733 -56.0475 0.9030 0.6315 0.3134

JOB |

Energies

Energy Value Units
SCF Done: -718.399953226 Eh
Zero-point correction 0.113864 Eh
Thermal correction to Energy 0.122719 Eh
Thermal correction to Enthalpy 0.123663 Eh
Thermal correction to Gibbs Free Energy 0.080126 Eh
Sum of electronic and zero-point Energies -718.286090 Eh
Sum of electronic and thermal Energies -718.277234 Eh
Sum of electronic and thermal Enthalpies -718.276290 Eh
Sum of electronic and thermal Free Energies -718.319827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1566 -0.2316 0.0232 0.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4695 -52.5764 -56.1367 -0.9413 -0.0418 0.0322

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