GENERAL INFO

Title: 000029540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 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: -991.035278572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9123 2.1377 -0.5173 5.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6618 -96.6134 -91.6272 6.4590 -2.7675 1.8255

JOB |

Energies

Energy Value Units
SCF Done: -991.035289277 Eh
Zero-point correction 0.197483 Eh
Thermal correction to Energy 0.211085 Eh
Thermal correction to Enthalpy 0.212029 Eh
Thermal correction to Gibbs Free Energy 0.155737 Eh
Sum of electronic and zero-point Energies -990.837806 Eh
Sum of electronic and thermal Energies -990.824205 Eh
Sum of electronic and thermal Enthalpies -990.823260 Eh
Sum of electronic and thermal Free Energies -990.879553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9269 -2.1663 0.0045 5.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8068 -96.6842 -91.0721 5.8831 -0.0047 0.0047

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