GENERAL INFO

Title: 000016061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10995
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: -760.259870220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3696 1.1869 0.0067 1.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8947 -54.5581 -63.7778 2.5487 0.1319 0.1063

JOB |

Energies

Energy Value Units
SCF Done: -760.259878112 Eh
Zero-point correction 0.117261 Eh
Thermal correction to Energy 0.126515 Eh
Thermal correction to Enthalpy 0.127459 Eh
Thermal correction to Gibbs Free Energy 0.081057 Eh
Sum of electronic and zero-point Energies -760.142617 Eh
Sum of electronic and thermal Energies -760.133363 Eh
Sum of electronic and thermal Enthalpies -760.132419 Eh
Sum of electronic and thermal Free Energies -760.178821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2752 1.2123 0.0055 1.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3387 -53.7607 -63.7778 2.8888 0.1359 0.1086

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