GENERAL INFO

Title: 000269775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NOS
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: -799.517202378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8461 -0.9364 -1.1881 3.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9078 -57.1419 -69.6815 4.8025 0.8513 0.9883

JOB |

Energies

Energy Value Units
SCF Done: -799.517200990 Eh
Zero-point correction 0.145436 Eh
Thermal correction to Energy 0.155300 Eh
Thermal correction to Enthalpy 0.156244 Eh
Thermal correction to Gibbs Free Energy 0.108857 Eh
Sum of electronic and zero-point Energies -799.371765 Eh
Sum of electronic and thermal Energies -799.361901 Eh
Sum of electronic and thermal Enthalpies -799.360957 Eh
Sum of electronic and thermal Free Energies -799.408344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8373 0.9610 1.1893 3.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0986 -57.1140 -69.6029 -4.3475 0.0254 0.7576

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