GENERAL INFO

Title: 000177496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -684.231313223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5248 2.7947 -0.3250 6.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3805 -45.3811 -49.6996 -2.7967 0.1822 0.1108

JOB |

Energies

Energy Value Units
SCF Done: -684.231288069 Eh
Zero-point correction 0.110435 Eh
Thermal correction to Energy 0.117367 Eh
Thermal correction to Enthalpy 0.118311 Eh
Thermal correction to Gibbs Free Energy 0.078801 Eh
Sum of electronic and zero-point Energies -684.120853 Eh
Sum of electronic and thermal Energies -684.113921 Eh
Sum of electronic and thermal Enthalpies -684.112977 Eh
Sum of electronic and thermal Free Energies -684.152487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6031 2.6304 0.3575 6.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4957 -44.2955 -49.6985 1.4903 0.3868 0.2668

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