GENERAL INFO

Title: 000123475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91315
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: -684.181161549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3026 -3.3011 0.2802 5.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4992 -47.1650 -49.8542 -4.0838 -3.9763 0.4295

JOB |

Energies

Energy Value Units
SCF Done: -684.181151993 Eh
Zero-point correction 0.106979 Eh
Thermal correction to Energy 0.115752 Eh
Thermal correction to Enthalpy 0.116696 Eh
Thermal correction to Gibbs Free Energy 0.070848 Eh
Sum of electronic and zero-point Energies -684.074173 Eh
Sum of electronic and thermal Energies -684.065400 Eh
Sum of electronic and thermal Enthalpies -684.064456 Eh
Sum of electronic and thermal Free Energies -684.110304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8708 2.0057 1.3201 5.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3272 -44.4298 -49.6511 -1.9711 2.8956 -0.4904

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