GENERAL INFO

Title: 000035526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -782.119254445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -5.4504 0.0011 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9682 -73.8903 -70.1579 0.0009 1.8914 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -782.119255635 Eh
Zero-point correction 0.205893 Eh
Thermal correction to Energy 0.217545 Eh
Thermal correction to Enthalpy 0.218490 Eh
Thermal correction to Gibbs Free Energy 0.167327 Eh
Sum of electronic and zero-point Energies -781.913363 Eh
Sum of electronic and thermal Energies -781.901710 Eh
Sum of electronic and thermal Enthalpies -781.900766 Eh
Sum of electronic and thermal Free Energies -781.951928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -5.4504 0.0017 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0394 -72.0294 -70.0868 0.0012 2.0557 0.0026

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