GENERAL INFO

Title: 000186208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 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: -664.319541700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2732 -0.1067 1.6869 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6770 -42.0814 -55.9338 -0.7011 7.0063 1.2288

JOB |

Energies

Energy Value Units
SCF Done: -664.319533449 Eh
Zero-point correction 0.119689 Eh
Thermal correction to Energy 0.128015 Eh
Thermal correction to Enthalpy 0.128959 Eh
Thermal correction to Gibbs Free Energy 0.085179 Eh
Sum of electronic and zero-point Energies -664.199845 Eh
Sum of electronic and thermal Energies -664.191519 Eh
Sum of electronic and thermal Enthalpies -664.190575 Eh
Sum of electronic and thermal Free Energies -664.234354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4076 0.0138 1.5800 2.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2038 -41.9822 -54.4277 0.0326 7.1480 -0.0333

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