GENERAL INFO

Title: 000185398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 3 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: -968.305919823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6694 -1.0201 -1.9471 3.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4436 -80.3076 -84.9215 13.1343 -0.4715 -0.3720

JOB |

Energies

Energy Value Units
SCF Done: -968.305915082 Eh
Zero-point correction 0.187221 Eh
Thermal correction to Energy 0.202542 Eh
Thermal correction to Enthalpy 0.203487 Eh
Thermal correction to Gibbs Free Energy 0.142121 Eh
Sum of electronic and zero-point Energies -968.118694 Eh
Sum of electronic and thermal Energies -968.103373 Eh
Sum of electronic and thermal Enthalpies -968.102428 Eh
Sum of electronic and thermal Free Energies -968.163794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5940 -2.2728 -0.2424 3.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6488 -85.3633 -82.3645 -5.1618 -9.9704 0.7993

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