GENERAL INFO

Title: 000077542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -952.039548758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9347 0.4988 2.6127 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4084 -83.0438 -84.9955 -10.5379 -0.1184 2.2060

JOB |

Energies

Energy Value Units
SCF Done: -952.039576468 Eh
Zero-point correction 0.184306 Eh
Thermal correction to Energy 0.198393 Eh
Thermal correction to Enthalpy 0.199337 Eh
Thermal correction to Gibbs Free Energy 0.140446 Eh
Sum of electronic and zero-point Energies -951.855271 Eh
Sum of electronic and thermal Energies -951.841184 Eh
Sum of electronic and thermal Enthalpies -951.840240 Eh
Sum of electronic and thermal Free Energies -951.899130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9449 1.8361 1.9087 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1688 -80.9175 -86.2725 -9.9348 5.2467 0.3118

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