GENERAL INFO

Title: 000200707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -760.273248164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9148 2.2702 1.1206 4.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6052 -59.6959 -61.9529 1.1172 4.9244 3.8287

JOB |

Energies

Energy Value Units
SCF Done: -760.273246002 Eh
Zero-point correction 0.117658 Eh
Thermal correction to Energy 0.125737 Eh
Thermal correction to Enthalpy 0.126681 Eh
Thermal correction to Gibbs Free Energy 0.084487 Eh
Sum of electronic and zero-point Energies -760.155588 Eh
Sum of electronic and thermal Energies -760.147509 Eh
Sum of electronic and thermal Enthalpies -760.146565 Eh
Sum of electronic and thermal Free Energies -760.188759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1265 -2.1308 0.4068 4.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9853 -58.3509 -62.2744 0.5490 -3.9279 -3.9630

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