GENERAL INFO

Title: 000161114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101803
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: -1180.37903833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5502 -0.0024 -3.9322 3.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8830 -120.4433 -117.0212 0.0009 -1.8060 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1180.37903498 Eh
Zero-point correction 0.219390 Eh
Thermal correction to Energy 0.235137 Eh
Thermal correction to Enthalpy 0.236081 Eh
Thermal correction to Gibbs Free Energy 0.173001 Eh
Sum of electronic and zero-point Energies -1180.159645 Eh
Sum of electronic and thermal Energies -1180.143898 Eh
Sum of electronic and thermal Enthalpies -1180.142954 Eh
Sum of electronic and thermal Free Energies -1180.206034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5276 -0.0133 3.9353 3.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7990 -120.4434 -116.2707 -0.0111 2.4400 -0.0122

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