GENERAL INFO

Title: 000077385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 2 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: -741.767499262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1565 -2.7948 -0.8643 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9119 -65.1477 -55.5036 -0.9960 -0.3297 -0.6876

JOB |

Energies

Energy Value Units
SCF Done: -741.767543033 Eh
Zero-point correction 0.163754 Eh
Thermal correction to Energy 0.175318 Eh
Thermal correction to Enthalpy 0.176262 Eh
Thermal correction to Gibbs Free Energy 0.127146 Eh
Sum of electronic and zero-point Energies -741.603789 Eh
Sum of electronic and thermal Energies -741.592225 Eh
Sum of electronic and thermal Enthalpies -741.591281 Eh
Sum of electronic and thermal Free Energies -741.640397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0502 -2.8737 -0.5675 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8559 -65.3262 -55.5802 -0.4389 -0.0990 0.0360

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