GENERAL INFO

Title: 000084472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1007.55065833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0902 2.4444 1.7481 3.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2899 -85.3116 -86.9264 -19.8202 -1.8769 -0.1747

JOB |

Energies

Energy Value Units
SCF Done: -1007.55063362 Eh
Zero-point correction 0.215114 Eh
Thermal correction to Energy 0.231361 Eh
Thermal correction to Enthalpy 0.232305 Eh
Thermal correction to Gibbs Free Energy 0.167013 Eh
Sum of electronic and zero-point Energies -1007.335520 Eh
Sum of electronic and thermal Energies -1007.319273 Eh
Sum of electronic and thermal Enthalpies -1007.318329 Eh
Sum of electronic and thermal Free Energies -1007.383621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1178 -2.9033 0.7359 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9307 -85.9146 -86.2525 -20.6527 -4.8505 0.2427

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