GENERAL INFO

Title: 000153449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -1180.60566592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6731 1.3699 0.7423 2.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0417 -113.4547 -106.5310 -17.0679 3.5283 -8.6437

JOB |

Energies

Energy Value Units
SCF Done: -1180.60567019 Eh
Zero-point correction 0.244935 Eh
Thermal correction to Energy 0.263617 Eh
Thermal correction to Enthalpy 0.264561 Eh
Thermal correction to Gibbs Free Energy 0.197169 Eh
Sum of electronic and zero-point Energies -1180.360735 Eh
Sum of electronic and thermal Energies -1180.342053 Eh
Sum of electronic and thermal Enthalpies -1180.341109 Eh
Sum of electronic and thermal Free Energies -1180.408502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7582 0.8620 -1.1795 2.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1118 -103.0091 -112.3518 16.8454 -2.5376 9.3858

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