GENERAL INFO

Title: 000103956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 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: -1064.76475160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6667 1.5320 0.0086 4.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6780 -102.9311 -108.1095 13.6539 -0.2085 0.1223

JOB |

Energies

Energy Value Units
SCF Done: -1064.76474240 Eh
Zero-point correction 0.166212 Eh
Thermal correction to Energy 0.179229 Eh
Thermal correction to Enthalpy 0.180174 Eh
Thermal correction to Gibbs Free Energy 0.125999 Eh
Sum of electronic and zero-point Energies -1064.598530 Eh
Sum of electronic and thermal Energies -1064.585513 Eh
Sum of electronic and thermal Enthalpies -1064.584569 Eh
Sum of electronic and thermal Free Energies -1064.638744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6821 -1.4843 -0.0105 4.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1550 -103.5586 -108.1037 13.0917 0.0146 -0.0375

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