GENERAL INFO

Title: 000037534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 2 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: -1180.39095447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1479 -0.6946 -0.1690 1.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2305 -109.7346 -117.6858 -6.1492 -2.9157 1.0542

JOB |

Energies

Energy Value Units
SCF Done: -1180.39097638 Eh
Zero-point correction 0.221065 Eh
Thermal correction to Energy 0.236950 Eh
Thermal correction to Enthalpy 0.237894 Eh
Thermal correction to Gibbs Free Energy 0.174752 Eh
Sum of electronic and zero-point Energies -1180.169912 Eh
Sum of electronic and thermal Energies -1180.154027 Eh
Sum of electronic and thermal Enthalpies -1180.153082 Eh
Sum of electronic and thermal Free Energies -1180.216224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1572 -0.6973 -0.0690 1.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1857 -109.2267 -117.8137 -6.3648 -2.0788 -0.0201

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