GENERAL INFO

Title: 000238036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3S
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: -988.971336172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9989 -0.0730 -1.2754 8.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2057 -80.2489 -90.6461 -0.0304 -8.3481 -0.0416

JOB |

Energies

Energy Value Units
SCF Done: -988.971337614 Eh
Zero-point correction 0.179705 Eh
Thermal correction to Energy 0.194399 Eh
Thermal correction to Enthalpy 0.195343 Eh
Thermal correction to Gibbs Free Energy 0.138534 Eh
Sum of electronic and zero-point Energies -988.791633 Eh
Sum of electronic and thermal Energies -988.776939 Eh
Sum of electronic and thermal Enthalpies -988.775995 Eh
Sum of electronic and thermal Free Energies -988.832804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9680 -0.0174 1.4577 8.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6761 -80.2486 -91.1178 -0.0811 7.9483 -0.0357

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