GENERAL INFO

Title: 000007231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 1 S 3
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: -1804.21275352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2063 2.2387 1.9516 3.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0676 -127.8905 -120.4498 10.8241 3.7288 -0.4182

JOB |

Energies

Energy Value Units
SCF Done: -1804.21282591 Eh
Zero-point correction 0.214066 Eh
Thermal correction to Energy 0.229296 Eh
Thermal correction to Enthalpy 0.230240 Eh
Thermal correction to Gibbs Free Energy 0.170029 Eh
Sum of electronic and zero-point Energies -1803.998760 Eh
Sum of electronic and thermal Energies -1803.983530 Eh
Sum of electronic and thermal Enthalpies -1803.982586 Eh
Sum of electronic and thermal Free Energies -1804.042797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7913 2.3382 -2.0442 3.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7513 -130.1047 -119.9092 -6.9100 3.5945 0.8364

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