GENERAL INFO

Title: 000081096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1106.42150061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8340 1.0841 -1.2038 3.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9356 -109.0396 -113.4063 -9.0585 4.5619 2.6704

JOB |

Energies

Energy Value Units
SCF Done: -1106.42146648 Eh
Zero-point correction 0.239217 Eh
Thermal correction to Energy 0.254542 Eh
Thermal correction to Enthalpy 0.255487 Eh
Thermal correction to Gibbs Free Energy 0.196538 Eh
Sum of electronic and zero-point Energies -1106.182249 Eh
Sum of electronic and thermal Energies -1106.166924 Eh
Sum of electronic and thermal Enthalpies -1106.165980 Eh
Sum of electronic and thermal Free Energies -1106.224928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9204 -2.2212 1.4260 3.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4940 -114.1646 -113.0375 1.3460 -0.2660 3.8460

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