GENERAL INFO

Title: 000011167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 N 1 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: -530.557318509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2167 1.0611 -0.0008 4.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5279 -30.8404 -31.1256 0.6469 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -530.557319438 Eh
Zero-point correction 0.047018 Eh
Thermal correction to Energy 0.052253 Eh
Thermal correction to Enthalpy 0.053197 Eh
Thermal correction to Gibbs Free Energy 0.018731 Eh
Sum of electronic and zero-point Energies -530.510302 Eh
Sum of electronic and thermal Energies -530.505066 Eh
Sum of electronic and thermal Enthalpies -530.504122 Eh
Sum of electronic and thermal Free Energies -530.538588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3482 0.0034 -0.0123 4.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6973 -31.1257 -31.1279 0.0016 -0.0118 0.0003

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