GENERAL INFO

Title: 000061653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -686.372400644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8972 0.7975 -0.0001 1.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9284 -57.6352 -57.1144 -0.6068 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -686.372378654 Eh
Zero-point correction 0.135078 Eh
Thermal correction to Energy 0.143820 Eh
Thermal correction to Enthalpy 0.144764 Eh
Thermal correction to Gibbs Free Energy 0.101227 Eh
Sum of electronic and zero-point Energies -686.237301 Eh
Sum of electronic and thermal Energies -686.228559 Eh
Sum of electronic and thermal Enthalpies -686.227615 Eh
Sum of electronic and thermal Free Energies -686.271151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8372 -0.8601 0.0001 1.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7960 -58.0357 -57.1142 -0.1121 -0.0001 -0.0001

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