GENERAL INFO

Title: 000133212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 7 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: -1633.40843867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2666 -4.4586 -3.1419 5.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5951 -162.2143 -153.4641 1.8727 -1.4639 8.0920

JOB |

Energies

Energy Value Units
SCF Done: -1633.40837593 Eh
Zero-point correction 0.355300 Eh
Thermal correction to Energy 0.381624 Eh
Thermal correction to Enthalpy 0.382568 Eh
Thermal correction to Gibbs Free Energy 0.296225 Eh
Sum of electronic and zero-point Energies -1633.053076 Eh
Sum of electronic and thermal Energies -1633.026752 Eh
Sum of electronic and thermal Enthalpies -1633.025808 Eh
Sum of electronic and thermal Free Energies -1633.112151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5547 5.3194 -0.2523 5.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0947 -151.8081 -164.5553 -2.4732 4.8340 6.1265

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