GENERAL INFO

Title: 000081832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 4 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: -965.974058833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9518 -1.5321 -3.2051 6.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1038 -77.9321 -78.4271 -7.4677 13.2081 0.6192

JOB |

Energies

Energy Value Units
SCF Done: -965.974040358 Eh
Zero-point correction 0.155153 Eh
Thermal correction to Energy 0.169401 Eh
Thermal correction to Enthalpy 0.170346 Eh
Thermal correction to Gibbs Free Energy 0.110459 Eh
Sum of electronic and zero-point Energies -965.818888 Eh
Sum of electronic and thermal Energies -965.804639 Eh
Sum of electronic and thermal Enthalpies -965.803695 Eh
Sum of electronic and thermal Free Energies -965.863582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6920 -3.8019 0.8189 6.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6111 -74.8516 -79.5087 12.9572 9.8014 -1.2949

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