GENERAL INFO

Title: 000201063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1029.09058730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6242 -3.8586 -0.0093 3.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8392 -100.4619 -105.7269 3.9786 0.0076 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1029.09057980 Eh
Zero-point correction 0.203917 Eh
Thermal correction to Energy 0.218055 Eh
Thermal correction to Enthalpy 0.218999 Eh
Thermal correction to Gibbs Free Energy 0.159939 Eh
Sum of electronic and zero-point Energies -1028.886663 Eh
Sum of electronic and thermal Energies -1028.872525 Eh
Sum of electronic and thermal Enthalpies -1028.871581 Eh
Sum of electronic and thermal Free Energies -1028.930641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5534 3.8693 -0.0007 3.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8336 -99.7234 -105.7271 -3.7472 -0.0009 0.0028

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