GENERAL INFO

Title: 000001842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 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: -1705.26701907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0093 2.0348 6.8150 8.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2792 -165.2127 -178.1259 -17.5912 -28.2113 -6.5875

JOB |

Energies

Energy Value Units
SCF Done: -1705.26690951 Eh
Zero-point correction 0.352315 Eh
Thermal correction to Energy 0.377487 Eh
Thermal correction to Enthalpy 0.378431 Eh
Thermal correction to Gibbs Free Energy 0.292420 Eh
Sum of electronic and zero-point Energies -1704.914595 Eh
Sum of electronic and thermal Energies -1704.889423 Eh
Sum of electronic and thermal Enthalpies -1704.888479 Eh
Sum of electronic and thermal Free Energies -1704.974489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8011 7.0707 1.4913 8.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9579 -176.1176 -164.4563 28.8518 15.2112 -4.9165

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