GENERAL INFO

Title: 000160014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -780.922850204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4288 4.7975 0.3640 4.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1465 -73.1976 -70.4485 -1.9768 -2.8531 -1.2594

JOB |

Energies

Energy Value Units
SCF Done: -780.922851284 Eh
Zero-point correction 0.183055 Eh
Thermal correction to Energy 0.194191 Eh
Thermal correction to Enthalpy 0.195135 Eh
Thermal correction to Gibbs Free Energy 0.144981 Eh
Sum of electronic and zero-point Energies -780.739796 Eh
Sum of electronic and thermal Energies -780.728661 Eh
Sum of electronic and thermal Enthalpies -780.727716 Eh
Sum of electronic and thermal Free Energies -780.777870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3656 -4.8046 0.3385 4.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1743 -71.3408 -70.4456 -2.4145 2.8396 1.1450

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