GENERAL INFO

Title: 000144163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -704.728195977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0775 1.0633 -0.7464 2.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6564 -51.2157 -61.4485 4.4605 -1.2808 1.6603

JOB |

Energies

Energy Value Units
SCF Done: -704.728174562 Eh
Zero-point correction 0.171097 Eh
Thermal correction to Energy 0.179876 Eh
Thermal correction to Enthalpy 0.180820 Eh
Thermal correction to Gibbs Free Energy 0.138005 Eh
Sum of electronic and zero-point Energies -704.557078 Eh
Sum of electronic and thermal Energies -704.548298 Eh
Sum of electronic and thermal Enthalpies -704.547354 Eh
Sum of electronic and thermal Free Energies -704.590169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2308 0.7543 0.6783 2.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9580 -49.9903 -61.3173 -3.1209 -1.3877 -1.2602

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