GENERAL INFO

Title: 000151880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 5 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: -1157.73985969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8853 0.8259 2.0942 2.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3373 -102.6555 -98.9027 -21.8488 11.1286 1.9482

JOB |

Energies

Energy Value Units
SCF Done: -1157.73984842 Eh
Zero-point correction 0.223746 Eh
Thermal correction to Energy 0.240515 Eh
Thermal correction to Enthalpy 0.241459 Eh
Thermal correction to Gibbs Free Energy 0.177954 Eh
Sum of electronic and zero-point Energies -1157.516102 Eh
Sum of electronic and thermal Energies -1157.499333 Eh
Sum of electronic and thermal Enthalpies -1157.498389 Eh
Sum of electronic and thermal Free Energies -1157.561894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9341 0.7817 2.0905 2.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1531 -103.7214 -98.0046 -21.7025 10.7635 2.5108

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