GENERAL INFO

Title: 000066776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 S 2
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: -967.746632852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3566 3.5620 -0.0042 3.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7166 -42.4231 -55.2034 0.1118 0.0175 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -967.746632985 Eh
Zero-point correction 0.073231 Eh
Thermal correction to Energy 0.078571 Eh
Thermal correction to Enthalpy 0.079515 Eh
Thermal correction to Gibbs Free Energy 0.043245 Eh
Sum of electronic and zero-point Energies -967.673402 Eh
Sum of electronic and thermal Energies -967.668062 Eh
Sum of electronic and thermal Enthalpies -967.667118 Eh
Sum of electronic and thermal Free Energies -967.703388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7939 3.4905 0.0027 3.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7288 -41.9944 -55.2034 -0.9160 0.0211 -0.0020

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