GENERAL INFO

Title: 000002773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -836.681084807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1213 0.0936 2.3007 3.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7784 -71.7056 -72.5538 -1.8490 -8.7423 7.1401

JOB |

Energies

Energy Value Units
SCF Done: -836.681080711 Eh
Zero-point correction 0.145650 Eh
Thermal correction to Energy 0.156614 Eh
Thermal correction to Enthalpy 0.157558 Eh
Thermal correction to Gibbs Free Energy 0.106501 Eh
Sum of electronic and zero-point Energies -836.535431 Eh
Sum of electronic and thermal Energies -836.524467 Eh
Sum of electronic and thermal Enthalpies -836.523523 Eh
Sum of electronic and thermal Free Energies -836.574580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1863 1.1640 -1.9156 3.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8251 -77.8438 -66.5416 -5.2109 8.9433 1.8372

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