GENERAL INFO

Title: 000271110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NOS
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: -760.318558346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2353 6.1231 -0.0018 6.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4639 -67.3941 -63.7163 10.5178 0.0039 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -760.318544018 Eh
Zero-point correction 0.116417 Eh
Thermal correction to Energy 0.124964 Eh
Thermal correction to Enthalpy 0.125908 Eh
Thermal correction to Gibbs Free Energy 0.082621 Eh
Sum of electronic and zero-point Energies -760.202127 Eh
Sum of electronic and thermal Energies -760.193580 Eh
Sum of electronic and thermal Enthalpies -760.192636 Eh
Sum of electronic and thermal Free Energies -760.235923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5251 -5.7138 0.0018 6.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4398 -63.0351 -63.7153 -15.1218 -0.0032 0.0008

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