GENERAL INFO

Title: 000113994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -720.817713529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6152 2.0166 -0.2636 2.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8018 -56.5541 -58.6761 2.8807 2.4106 2.5909

JOB |

Energies

Energy Value Units
SCF Done: -720.817713239 Eh
Zero-point correction 0.158116 Eh
Thermal correction to Energy 0.169089 Eh
Thermal correction to Enthalpy 0.170034 Eh
Thermal correction to Gibbs Free Energy 0.120245 Eh
Sum of electronic and zero-point Energies -720.659597 Eh
Sum of electronic and thermal Energies -720.648624 Eh
Sum of electronic and thermal Enthalpies -720.647680 Eh
Sum of electronic and thermal Free Energies -720.697468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5294 -2.0151 0.4163 2.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3046 -59.0457 -57.2789 2.0296 -3.2739 -2.3184

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